Information card for entry 4134469

Structure parameters

• Formula: C15 H13 Cl
• Calculated formula: C15 H13 Cl
• SMILES: [C@@H]1(C[C@@H]1c1ccc(cc1)c1ccccc1)Cl.[C@H]1(C[C@H]1c1ccc(cc1)c1ccccc1)Cl
• Title of publication: Photocatalyzed Diastereoselective Isomerization of Cinnamyl Chlorides to Cyclopropanes.
• Authors of publication: Xu, Bin; Troian-Gautier, Ludovic; Dykstra, Ryan; Martin, Robert T.; Gutierrez, Osvaldo; Tambar, Uttam K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6206 - 6215
• a: 23.636 ± 0.005 Å
• b: 7.7229 ± 0.0016 Å
• c: 6.3397 ± 0.0011 Å
• α: 90°
• β: 94.829 ± 0.011°
• γ: 90°
• Cell volume: 1153.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No